N-[(4,4-difluorocyclohexyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenamine

C20H23F2N5 — CID 139448823

IUPACN-[(4,4-difluorocyclohexyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenamine
SMILESC=C(NCC1CCC(F)(F)CC1)c1n[nH]c2ccc(-c3cnn(C)c3)cc12
InChIInChI=1S/C20H23F2N5/c1-13(23-10-14-5-7-20(21,22)8-6-14)19-17-9-15(3-4-18(17)25-26-19)16-11-24-27(2)12-16/h3-4,9,11-12,14,23H,1,5-8,10H2,2H3,(H,25,26)
InChIKeyRUADFNOMTZIEEY-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.35
Rot. Bonds5

About N-[(4,4-difluorocyclohexyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenamine

N-[(4,4-difluorocyclohexyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenamine (PubChem CID 139448823) has the molecular formula C20H23F2N5 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenamine.

Molecular Properties

Compound NameN-[(4,4-difluorocyclohexyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenamine
PubChem CID139448823
Molecular FormulaC20H23F2N5
Molecular Weight371.44 g/mol
Exact Mass371.19
IUPAC NameN-[(4,4-difluorocyclohexyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenamine
SMILESC=C(NCC1CCC(F)(F)CC1)c1n[nH]c2ccc(-c3cnn(C)c3)cc12
InChIInChI=1S/C20H23F2N5/c1-13(23-10-14-5-7-20(21,22)8-6-14)19-17-9-15(3-4-18(17)25-26-19)16-11-24-27(2)12-16/h3-4,9,11-12,14,23H,1,5-8,10H2,2H3,(H,25,26)
InChIKeyRUADFNOMTZIEEY-UHFFFAOYSA-N
XLogP4.35
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenamine?
The IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenamine (CID 139448823) is N-[(4,4-difluorocyclohexyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenamine.
What is the SMILES notation for N-[(4,4-difluorocyclohexyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenamine?
The canonical SMILES for N-[(4,4-difluorocyclohexyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenamine is C=C(NCC1CCC(F)(F)CC1)c1n[nH]c2ccc(-c3cnn(C)c3)cc12.
What is the InChIKey of N-[(4,4-difluorocyclohexyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenamine?
The InChIKey is RUADFNOMTZIEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5/c1-13(23-10-14-5-7-20(21,22)8-6-14)19-17-9-15(3-4-18(17)25-26-19)16-11-24-27(2)12-16/h3-4,9,11-12,14,23H,1,5-8,10H2,2H3,(H,25,26).
What are the key properties of N-[(4,4-difluorocyclohexyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenamine?
N-[(4,4-difluorocyclohexyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenamine has a molecular weight of 371.44 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluorocyclohexyl)methyl]-1-[5-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]ethenamine is sourced from PubChem (CID 139448823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).